Information card for entry 4133093

Structure parameters

• Formula: C49 H45 Mo N3 P2
• Calculated formula: C49 H45 Mo N3 P2
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Mo]5([CH2]=[CH2]5)([n]12)([n]34)([P](c1ccccc1)(c1ccccc1)C)[P](c1ccccc1)(c1ccccc1)C)c1ccccc1
• Title of publication: Proton-Coupled Electron Transfer to a Molybdenum Ethylene Complex Yields a β-Agostic Ethyl: Structure, Dynamics and Mechanism.
• Authors of publication: Bezdek, Máté J; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13817 - 13826
• a: 10.3714 ± 0.0002 Å
• b: 16.5866 ± 0.0003 Å
• c: 22.7054 ± 0.0004 Å
• α: 90°
• β: 96.857 ± 0.001°
• γ: 90°
• Cell volume: 3877.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No